6-(Benzyloxy)-3,4-dihydronaphthalen-1(2H)-one

Introduction

CAS No. :	32263-70-0	MDL No. :	MFCD12024333
Formula :	C17H16O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SAYPPJQQGVXKAP-UHFFFAOYSA-N
M.W :	252.31	Pubchem ID :	10682241
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.24
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	75.27
TPSA :	26.3 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.84
Log Po/w (XLOGP3) :	3.49
Log Po/w (WLOGP) :	3.63
Log Po/w (MLOGP) :	2.96
Log Po/w (SILICOS-IT) :	4.48
Consensus Log Po/w :	3.48

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.87
Solubility :	0.0338 mg/ml ; 0.000134 mol/l
Class :	Soluble
Log S (Ali) :	-3.73
Solubility :	0.0475 mg/ml ; 0.000188 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-6.06
Solubility :	0.000219 mg/ml ; 0.000000867 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.23

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319	Packing Group:	N/A
GHS Pictogram:

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